Vibrational Frequencies calculated at B1B95/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3330 |
3161 |
0.43 |
|
|
|
2 |
A |
3219 |
3056 |
2.17 |
|
|
|
3 |
A |
3197 |
3035 |
5.81 |
|
|
|
4 |
A |
3111 |
2954 |
18.86 |
|
|
|
5 |
A |
1572 |
1492 |
32.92 |
|
|
|
6 |
A |
1543 |
1465 |
15.30 |
|
|
|
7 |
A |
1510 |
1433 |
11.23 |
|
|
|
8 |
A |
1488 |
1413 |
0.61 |
|
|
|
9 |
A |
1472 |
1398 |
4.41 |
|
|
|
10 |
A |
1374 |
1305 |
6.32 |
|
|
|
11 |
A |
1300 |
1234 |
5.18 |
|
|
|
12 |
A |
1226 |
1164 |
16.62 |
|
|
|
13 |
A |
1161 |
1102 |
5.27 |
|
|
|
14 |
A |
1145 |
1087 |
31.14 |
|
|
|
15 |
A |
1089 |
1034 |
7.14 |
|
|
|
16 |
A |
1070 |
1016 |
1.48 |
|
|
|
17 |
A |
1005 |
955 |
7.31 |
|
|
|
18 |
A |
857 |
813 |
12.10 |
|
|
|
19 |
A |
743 |
705 |
0.86 |
|
|
|
20 |
A |
710 |
674 |
8.80 |
|
|
|
21 |
A |
673 |
639 |
7.36 |
|
|
|
22 |
A |
352 |
335 |
1.53 |
|
|
|
23 |
A |
228 |
217 |
0.03 |
|
|
|
24 |
A |
26 |
24 |
0.30 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16700.8 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 15854.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.256 |
|
|
|
2 |
N |
-0.292 |
|
|
|
3 |
N |
-0.055 |
|
|
|
4 |
N |
-0.086 |
|
|
|
5 |
N |
-0.319 |
|
|
|
6 |
H |
0.212 |
|
|
|
7 |
C |
-0.354 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.224 |
|
|
|
10 |
H |
0.215 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.353 |
2.475 |
-0.017 |
5.897 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.563 |
-0.380 |
0.008 |
y |
-0.380 |
-34.568 |
-0.009 |
z |
0.008 |
-0.009 |
-33.913 |
|
Traceless |
| x | y | z |
x |
-1.322 |
-0.380 |
0.008 |
y |
-0.380 |
0.169 |
-0.009 |
z |
0.008 |
-0.009 |
1.153 |
|
Polar |
3z2-r2 | 2.306 |
x2-y2 | -0.994 |
xy | -0.380 |
xz | 0.008 |
yz | -0.009 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.786 |
-0.035 |
-0.030 |
y |
-0.035 |
6.689 |
-0.009 |
z |
-0.030 |
-0.009 |
3.714 |
<r2> (average value of r
2) Å
2
<r2> |
124.372 |
(<r2>)1/2 |
11.152 |